8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C22H20F3N5O2 — CID 10114328

IUPAC8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1-c1nc(N(C)CCO)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C22H20F3N5O2/c1-12-10-13(23)6-7-14(12)18-15-11-26-22(32)30(19-16(24)4-3-5-17(19)25)20(15)28-21(27-18)29(2)8-9-31/h3-7,10,31H,8-9,11H2,1-2H3,(H,26,32)
InChIKeyOZBDJSVGGUGANI-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.66
Rot. Bonds5

About 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 10114328) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID10114328
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1-c1nc(N(C)CCO)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C22H20F3N5O2/c1-12-10-13(23)6-7-14(12)18-15-11-26-22(32)30(19-16(24)4-3-5-17(19)25)20(15)28-21(27-18)29(2)8-9-31/h3-7,10,31H,8-9,11H2,1-2H3,(H,26,32)
InChIKeyOZBDJSVGGUGANI-UHFFFAOYSA-N
XLogP3.66
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 10114328) is 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is Cc1cc(F)ccc1-c1nc(N(C)CCO)nc2c1CNC(=O)N2c1c(F)cccc1F.
What is the InChIKey of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is OZBDJSVGGUGANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-12-10-13(23)6-7-14(12)18-15-11-26-22(32)30(19-16(24)4-3-5-17(19)25)20(15)28-21(27-18)29(2)8-9-31/h3-7,10,31H,8-9,11H2,1-2H3,(H,26,32).
What are the key properties of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 443.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 10114328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).